N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide

C17H12Cl2IN3O2S2 — CID 3328715

About N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide (PubChem CID 3328715) has the molecular formula C17H12Cl2IN3O2S2 and a molecular weight of 552.25 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide
• PubChem CID: 3328715
• Molecular Formula: C17H12Cl2IN3O2S2
• Molecular Weight: 552.25 g/mol
• Exact Mass: 550.88
• IUPAC Name: N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide
• SMILES: O=C(COc1ccc(I)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C17H12Cl2IN3O2S2/c18-11-2-1-10(14(19)7-11)9-26-17-23-22-16(27-17)21-15(24)8-25-13-5-3-12(20)4-6-13/h1-7H,8-9H2,(H,21,22,24)
• InChIKey: SRVGRBWNZHGACP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.25
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide?

The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide (CID 3328715) is N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide.

What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide?

The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide is O=C(COc1ccc(I)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide?

The InChIKey is SRVGRBWNZHGACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2IN3O2S2/c18-11-2-1-10(14(19)7-11)9-26-17-23-22-16(27-17)21-15(24)8-25-13-5-3-12(20)4-6-13/h1-7H,8-9H2,(H,21,22,24).

What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide?

N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide has a molecular weight of 552.25 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide is sourced from PubChem (CID 3328715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).